dftd3_app_cli Module


Uses


Derived Types

type, public, abstract ::  app_config

type, public, extends(app_config) ::  gcp_config

Components

Type Visibility Attributes Name Initial
character(len=:), public, allocatable :: basis

Basis name
logical, public :: citation = .false.
character(len=:), public, allocatable :: citation_output
logical, public :: grad = .false.
character(len=:), public, allocatable :: grad_output
character(len=:), public, allocatable :: input

Geometry input file
integer, public, allocatable :: input_format

Format of the geometry input
logical, public :: json = .false.
character(len=:), public, allocatable :: json_output
character(len=:), public, allocatable :: method

Method name
logical, public :: tmer = .true.
integer, public :: verbosity = 2
logical, public :: wrap = .true.

type, public, extends(app_config) ::  param_config

Components

Type Visibility Attributes Name Initial
character(len=:), public, allocatable :: damping

Damping function
character(len=:), public, allocatable :: input

Data base input file
character(len=:), public, allocatable :: method

Method name

type, public, extends(app_config) ::  run_config

Components

Type Visibility Attributes Name Initial
logical, public :: atm = .false.
character(len=:), public, allocatable :: basis

Basis name
logical, public :: citation = .false.
character(len=:), public, allocatable :: citation_output
character(len=:), public, allocatable :: db

Parameter data base
logical, public :: gcp = .false.
logical, public :: grad = .false.
character(len=:), public, allocatable :: grad_output
logical, public :: has_param = .false.
type(d3_param), public :: inp

Damping paramaters
character(len=:), public, allocatable :: input

Geometry input file
integer, public, allocatable :: input_format

Format of the geometry input
logical, public :: json = .false.
character(len=:), public, allocatable :: json_output
character(len=:), public, allocatable :: method

Method name
logical, public :: mrational = .false.
logical, public :: mzero = .false.
logical, public :: optimizedpower = .false.
logical, public :: pair_resolved = .false.
logical, public :: properties = .false.
logical, public :: rational = .false.
logical, public :: tmer = .true.
integer, public :: verbosity = 2
logical, public :: wrap = .true.
logical, public :: zero = .false.

Subroutines

public subroutine get_arguments(config, error)

Arguments

Type IntentOptional Attributes Name
class(app_config), intent(out), allocatable :: config

Configuation data
type(error_type), intent(out), allocatable :: error

Error handling